Ab initio calculations of magnetic structure and lattice dynamics of Fe/Pt multilayers

The magnetization distribution, its energetic characterization by the interlayer coupling constants and lattice dynamics of (001)-oriented Fe/Pt multilayers are investigated using density functional theory combined with the direct method to determine phonon frequencies. It is found that ferromagnetic order between consecutive Fe layers is favoured, with the enhanced magnetic moments at the interface. The bilinear and biquadratic coupling coefficients between Fe layers are shown to saturate fast with increasing thickness of nonmagnetic Pt layers which separate them. The phonon calculations demonstrate a rather strong dependence of partial iron phonon densities of states on the actual position of Fe monolayer in the multilayer structure.     

碱金属钾对Ni基催化剂纤维素水蒸气气化活性的影响

采用两段式催化气化方式研究了生物质热解气化过程中碱金属的挥发对Ni基催化剂活性的影响。实验结果表明,负载K盐的纤维素水蒸气催化气化过程中,K挥发后会在催化剂表面沉积,而少量K的存在和表面沉积不但能够提高镍基催化剂的抗积炭能力,而且有助于提高其催化活性,产生更多的氢气。然而纤维素中K的浓度过大,将会抑制Ni基催化剂的效果;K在催化剂上的沉积随催化剂循环次数的增加而增加,K的含量愈高,对催化剂的抑制效果愈明显,从而缩短了催化剂的使用寿命。     

Phase-alternated compositeπ/2 pulses for solid state quadrupole echo NMR spectroscopy

Phase-alternated compositeπ/2 pulses have been constructed for spinI=1 to overcome quadrupole interaction effects in solid state nuclear magnetic resonance (NMR) spectroscopy. Magnus expansion approach is used to design these sequences in a manner similar to the NMR coherent averaging theory. It is inferred that the symmetric phase-alternated compositeπ/2 pulses reported here are quite successful in producing quadrupole echo free from phase distortions. This effectiveness of the present composite pulses is due to the fact that most of them are of shorter durations as compared to the ones reported in literature. In this theoretical procedure, irreducible spherical tensor operator formalism is employed to simplify the complexity involved in the evaluation of Magnus expansion terms. It has been argued in this paper that compositeπ/2 pulse sequences for this purpose can also be derived from the broadband inversionπ pulses which are designed to compensate electric field gradient (efg) inhomogeneity in spinI=1 nuclear quadrupole resonance (NQR) spectroscopy.     

用于EAST上低杂波平行波数测量的磁探针设计与测试

针对EAST上2.45GHz低杂波,完成了低杂波平行波数测量磁探针的设计、仿真与测试。利用有限元仿真软件COMSOL Multiphysics 5.2对磁探针尺寸进行仿真优化,确定了单匝环、矩形缝以及陶瓷片厚度等影响磁探针耦合性能的关键尺寸。测试结果表明,该磁探针对2.45GHz低杂波有良好的耦合性能和鉴别波极化的能力,与仿真结果一致。研究结果为EAST装置上低杂波平行波数测量诊断系统的建立提供重要的参考依据,从而为进一步开展高密度低杂波电流驱动实验研究提供必要的实验数据。     

TiC lattice dynamics from ab initio calculations

Ab initio calculations and a direct method have been applied to derive the phonon dispersion curves and phonon density of states for the TiC crystal. The results are compared and found to be in a good agreement with the experimental neutron scattering data. The force constants have been determined from the Hellmann-Feynman forces induced by atomic displacements in a supercell. The calculated phonon density of states suggests that vibrations of Ti atoms form acoustic branches, whereas the motion of C atoms is confined to optic branches. The elastic constants have been found using the deformation method and compared with the results obtained from acoustic phonon slopes. Received 23 February 1998     

Ab initio lattice dynamics and elastic constants of ZrC

Ab initio calculations and a direct method are applied to derive the phonon dispersion relations and phonon density of states for the ZrC crystal. The results are in good agreement with neutron scattering data. The force constants are determined from the Hellmann-Feynman forces induced by atomic displacements in a 222 supercell. The elastic constants are found using the deformation method and successfully compare with experimental data. Received 2 July 1999 and Received in final form 26 November 1999     

Molecular dynamics simulations of the enzyme Catechol-O-Methyltransferase: methodological issues1

Results from extensive 70 ns all-atom molecular dynamics simulations of catechol-O-methyltransferase (COMT) enzyme are reported. The simulations were performed with explicit TIP3P water and Mg^2?+ ions. Four different crystal structures of COMT, with and without different ligands, were used. These simulations are among the most extensive of their kind and as such served as a stability test for such simulations. On the methodological side we found that the initial energy minimization procedure may be a crucial step: particular hydrogen bonds may break, and this can initiate an irreversible loss of protein structure that becomes observable in longer time scales of the order of tens of nanoseconds. This has important implications for both molecular dynamics and quantum mechanics–molecular mechanics simulations.     

Combining insights from solid-state NMR and first principles calculation: applications to the 19F NMR of octafluoronaphthalene

Advances in solid-state NMR methodology and computational chemistry are applied to the (19)F NMR of solid octafluoronaphthalene. It is demonstrated experimentally, and confirmed by density functional theory (DFT) calculations, that the spectral resolution in the magic-angle spinning spectrum is limited by the anisotropy of the bulk magnetic susceptibility (ABMS). This leads to the unusual observation that the resolution improves as the sample is diluted. DFT calculations provide assignments of each of the peaks in the (19)F spectrum, but the predictions are close to the limits of accuracy and correlation information from 2-D NMR is invaluable in confirming the assignments. The effects of non-Gaussian lineshapes on the use of 2-D NMR for mapping correlations of spectral frequencies (e.g. due to the ABMS) are also discussed.